3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(3-phenylpropyl)indol-2-one

C25H22N2O5 — CID 3819208

IUPAC3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(3-phenylpropyl)indol-2-one
SMILESO=C(CC1(O)C(=O)N(CCCc2ccccc2)c2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H22N2O5/c28-23(19-11-6-12-20(16-19)27(31)32)17-25(30)21-13-4-5-14-22(21)26(24(25)29)15-7-10-18-8-2-1-3-9-18/h1-6,8-9,11-14,16,30H,7,10,15,17H2
InChIKeyRWGRXYWDBFQQMU-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.03
Rot. Bonds8

About 3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(3-phenylpropyl)indol-2-one

3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(3-phenylpropyl)indol-2-one (PubChem CID 3819208) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(3-phenylpropyl)indol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(3-phenylpropyl)indol-2-one
PubChem CID3819208
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(3-phenylpropyl)indol-2-one
SMILESO=C(CC1(O)C(=O)N(CCCc2ccccc2)c2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H22N2O5/c28-23(19-11-6-12-20(16-19)27(31)32)17-25(30)21-13-4-5-14-22(21)26(24(25)29)15-7-10-18-8-2-1-3-9-18/h1-6,8-9,11-14,16,30H,7,10,15,17H2
InChIKeyRWGRXYWDBFQQMU-UHFFFAOYSA-N
XLogP4.03
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1316626
3-hydroxy-3-phenacyl-1-(3-phenylpropyl)indol-2-one
CID 3692201
3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 2938372
1-ethyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 2910407
3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 5127142
(3R)-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1-(3-phenylpropyl)indol-2-one
CID 40875161
(3R)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one
CID 7357496
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 41339060
(3R)-3-hydroxy-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1-(3-phenylpropyl)indol-2-one
CID 41339128
3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 17088484
(3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one
CID 1265256
(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 27522855

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(3-phenylpropyl)indol-2-one?
The IUPAC name of 3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(3-phenylpropyl)indol-2-one (CID 3819208) is 3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(3-phenylpropyl)indol-2-one.
What is the SMILES notation for 3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(3-phenylpropyl)indol-2-one?
The canonical SMILES for 3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(3-phenylpropyl)indol-2-one is O=C(CC1(O)C(=O)N(CCCc2ccccc2)c2ccccc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(3-phenylpropyl)indol-2-one?
The InChIKey is RWGRXYWDBFQQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c28-23(19-11-6-12-20(16-19)27(31)32)17-25(30)21-13-4-5-14-22(21)26(24(25)29)15-7-10-18-8-2-1-3-9-18/h1-6,8-9,11-14,16,30H,7,10,15,17H2.
What are the key properties of 3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(3-phenylpropyl)indol-2-one?
3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(3-phenylpropyl)indol-2-one has a molecular weight of 430.46 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(3-phenylpropyl)indol-2-one is sourced from PubChem (CID 3819208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).